4-(2-methyl-1-{4-[2-methyl-6-(propan-2-yl)pyrimidin-4-yl]piperazin-1-yl}propan-2-yl)morpholine

• ChemBase编号: 547177
• 分子式: C20H35N5O
• 平均质量: 361.5248
• 单一同位素质量: 361.28416077
• SMILES: c1(nc(nc(c1)C(C)C)C)N1CCN(CC(N2CCOCC2)(C)C)CC1
• Canonical SMILES: Cc1nc(cc(n1)C(C)C)N1CCN(CC1)CC(N1CCOCC1)(C)C
• InChI: InChI=1S/C20H35N5O/c1-16(2)18-14-19(22-17(3)21-18)24-8-6-23(7-9-24)15-20(4,5)25-10-12-26-13-11-25/h14,16H,6-13,15H2,1-5H3
• InChIKey: BWIAWEZNQUHUGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methyl-1-{4-[2-methyl-6-(propan-2-yl)pyrimidin-4-yl]piperazin-1-yl}propan-2-yl)morpholine
• IUPAC传统名: 4-{1-[4-(6-isopropyl-2-methylpyrimidin-4-yl)piperazin-1-yl]-2-methylpropan-2-yl}morpholine
• 别名: 4-{2-[4-(6-isopropyl-2-methylpyrimidin-4-yl)piperazin-1-yl]-1,1-dimethylethyl}morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.8887951
• LogD (pH = 7.4): 1.8266633
• Log P: 2.8709142
• 摩尔折射率: 108.0824 cm^3
• 极化性: 41.27142 Å^3
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.75
• LOG S: -2.32
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 5